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Compound Detail

CHEMBL4779522

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CCCO[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779522
Phase Preclinical
Structure Type MOL
InChI Key MDZSDMUTKXZRCX-PUJOPEOLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

728.0
MW (Da)
5.95
ALogP
8
HBA
3
HBD
141.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H61N5O6S
MW 728.01
Aromatic Rings 2
Heavy Atoms 51
NP-Likeness -0.07

Activity Summary

EC50 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L-540
CHEMBL2366153
 EC50 9.89 9.89 0.1 1
L-428
CHEMBL2366233
 EC50 9.41 9.41 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L-540 EC50 = 0.13 nM 9.89 Antiproliferative against human L540cy cells incubated for 96 hrs by cellTiter-G... 32527543
L-428 EC50 = 0.39 nM 9.41 Antiproliferative against human L428 cells incubated for 96 hrs by cellTiter-Glo... 32527543

Literature References

PubMed DOI Target Context # Activities
32527543 10.1016/j.bmcl.2020.127241 L-540 1
32527543 10.1016/j.bmcl.2020.127241 L-428 1
32527543 10.1016/j.bmcl.2020.127241 Tubulin 1

Data from ChEMBL 36 via Core Engine